(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one

C26H30O2S2Si — CID 14813334

IUPAC(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](O[Si](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C26H30O2S2Si/c1-19-11-15-22(16-12-19)29-26(30-23-17-13-20(2)14-18-23)24(27)25(28-31(3,4)5)21-9-7-6-8-10-21/h6-18,25-26H,1-5H3/t25-/m1/s1
InChIKeyRLPYJRSLMJCBRO-RUZDIDTESA-N
MW466.74 g/mol
LogP7.68
Rot. Bonds9

About (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one

(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one (PubChem CID 14813334) has the molecular formula C26H30O2S2Si and a molecular weight of 466.74 g/mol. Its IUPAC name is (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one.

Molecular Properties

Compound Name(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
PubChem CID14813334
Molecular FormulaC26H30O2S2Si
Molecular Weight466.74 g/mol
Exact Mass466.15
IUPAC Name(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](O[Si](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C26H30O2S2Si/c1-19-11-15-22(16-12-19)29-26(30-23-17-13-20(2)14-18-23)24(27)25(28-31(3,4)5)21-9-7-6-8-10-21/h6-18,25-26H,1-5H3/t25-/m1/s1
InChIKeyRLPYJRSLMJCBRO-RUZDIDTESA-N
XLogP7.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10250545
S-phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3-phenylpropanethioate
CID 10408831
(3S)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenylmethoxybutan-2-one
CID 14188346
S-phenyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxo-4-phenylbutanethioate
CID 134832013
(1R)-1-(4-methylphenyl)-3,3-bis[(4-methylphenyl)sulfanyl]-1-trimethylsilyloxypropan-2-one
CID 134929399
1-[Tert-butyl(dimethyl)silyl]oxy-1-phenyl-3-phenylsulfanylpropan-2-one
CID 138977697
tert-butyl-dimethyl-[(Z)-1-(4-methylsulfanylphenyl)prop-1-en-2-yl]oxysilane;1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylsulfonylphenyl)propan-2-one
CID 54124224
1-[4-(4-Benzoylphenyl)sulfanylphenyl]-2-methyl-2-trimethylsilyloxypropan-1-one
CID 172122528
[(4-Benzylsulfanylphenyl)-phenylmethoxy]-tert-butyl-dimethylsilane
CID 176313683
S-phenyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-trimethylsilyloxypropanethioate
CID 10389557
Dimethyl-[1-phenyl-3,3-bis(phenylsulfanyl)propoxy]-prop-2-enylsilane
CID 10551544
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(3-methyl-1-phenylbut-3-enoxy)silane
CID 10624021

Frequently Asked Questions

What is the IUPAC name of (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one?
The IUPAC name of (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one (CID 14813334) is (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one.
What is the SMILES notation for (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one?
The canonical SMILES for (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one is Cc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](O[Si](C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one?
The InChIKey is RLPYJRSLMJCBRO-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30O2S2Si/c1-19-11-15-22(16-12-19)29-26(30-23-17-13-20(2)14-18-23)24(27)25(28-31(3,4)5)21-9-7-6-8-10-21/h6-18,25-26H,1-5H3/t25-/m1/s1.
What are the key properties of (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one?
(3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one has a molecular weight of 466.74 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-bis[(4-methylphenyl)sulfanyl]-3-phenyl-3-trimethylsilyloxypropan-2-one is sourced from PubChem (CID 14813334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).